N-(1-amino-3-methylbutan-2-yl)-2-bromo-5-methylbenzamide

C13H19BrN2O — CID 81111788

IUPACN-(1-amino-3-methylbutan-2-yl)-2-bromo-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NC(CN)C(C)C)c1
InChIInChI=1S/C13H19BrN2O/c1-8(2)12(7-15)16-13(17)10-6-9(3)4-5-11(10)14/h4-6,8,12H,7,15H2,1-3H3,(H,16,17)
InChIKeyCYICXXIEMWFRBA-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.47
Rot. Bonds4

About N-(1-amino-3-methylbutan-2-yl)-2-bromo-5-methylbenzamide

N-(1-amino-3-methylbutan-2-yl)-2-bromo-5-methylbenzamide (PubChem CID 81111788) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is N-(1-amino-3-methylbutan-2-yl)-2-bromo-5-methylbenzamide.

Molecular Properties

Compound NameN-(1-amino-3-methylbutan-2-yl)-2-bromo-5-methylbenzamide
PubChem CID81111788
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC NameN-(1-amino-3-methylbutan-2-yl)-2-bromo-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NC(CN)C(C)C)c1
InChIInChI=1S/C13H19BrN2O/c1-8(2)12(7-15)16-13(17)10-6-9(3)4-5-11(10)14/h4-6,8,12H,7,15H2,1-3H3,(H,16,17)
InChIKeyCYICXXIEMWFRBA-UHFFFAOYSA-N
XLogP2.47
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide
CID 81110423
2-bromo-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide
CID 81002971
N-(1-aminobutan-2-yl)-2-bromo-5-methylbenzamide
CID 81111665
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-bromo-5-methylbenzamide
CID 171385167
N-(1-amino-1-oxopropan-2-yl)-2-bromo-5-methylbenzamide
CID 80980301
methyl 2-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoate
CID 80979700
N-(1-aminohexan-2-yl)-2-bromo-5-methylbenzamide
CID 81112560
methyl 2-[(2-bromo-5-methylbenzoyl)amino]propanoate
CID 81109488
2,5-dibromo-N-(1-chloro-4-methylpentan-3-yl)benzamide
CID 106354942
2-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-5-methylbenzamide
CID 55082851
2-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-iodobenzamide
CID 106355270
(2S)-4-amino-2-[(2-bromo-5-methylbenzoyl)amino]-4-oxobutanoic acid
CID 81109716

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methylbutan-2-yl)-2-bromo-5-methylbenzamide?
The IUPAC name of N-(1-amino-3-methylbutan-2-yl)-2-bromo-5-methylbenzamide (CID 81111788) is N-(1-amino-3-methylbutan-2-yl)-2-bromo-5-methylbenzamide.
What is the SMILES notation for N-(1-amino-3-methylbutan-2-yl)-2-bromo-5-methylbenzamide?
The canonical SMILES for N-(1-amino-3-methylbutan-2-yl)-2-bromo-5-methylbenzamide is Cc1ccc(Br)c(C(=O)NC(CN)C(C)C)c1.
What is the InChIKey of N-(1-amino-3-methylbutan-2-yl)-2-bromo-5-methylbenzamide?
The InChIKey is CYICXXIEMWFRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-8(2)12(7-15)16-13(17)10-6-9(3)4-5-11(10)14/h4-6,8,12H,7,15H2,1-3H3,(H,16,17).
What are the key properties of N-(1-amino-3-methylbutan-2-yl)-2-bromo-5-methylbenzamide?
N-(1-amino-3-methylbutan-2-yl)-2-bromo-5-methylbenzamide has a molecular weight of 299.21 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methylbutan-2-yl)-2-bromo-5-methylbenzamide is sourced from PubChem (CID 81111788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).